@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcatap: <http://data.europa.eu/r5r/> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p69.s527.d2765> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -S2-3 date: 2022-06-28T04:19:53.000Z isFt: true name: S2-3/1 phc0: 3.658341 phc1: 35.55184 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.8331115785218791 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1494 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.0012000000000010514 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-28T04:28:24.000Z isFt: true name: S2-3/2 phc0: -61.73764 phc1: -51.73388 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 23.6636865340793 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1502 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 96 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 11 relaxationTime: 4 acquisitionTime: 0.000168 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-06-28T04:34:04.000Z isFt: false name: S2-3/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1527 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 6 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p69.s527.d2765" ;
    dct:issued "2025-02-03"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-10"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "nmrXiv" ] ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p69.s527.d2765#sample> ;
    dct:title "S2-3[3]" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p69.s527.d2765" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/nmrxiv-d2765" ] ;
    dcat:landingPage <https://nmrxiv.org/D2765> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p69.s527.d2765#measurement> .

chmo:0000604 a schema1:DefinedTerm ;
    schema1:name "heteronuclear single quantum coherence" .

<https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution-NonCommercial-ShareAlike 4.0 International" .

<https://doi.org/10.57992/nmrxiv.p69.s527.d2765#measurement> a chmo:0000604,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.57992/nmrxiv.p69.s527.d2765#sample> .

<https://nmrxiv.org/D2765> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/315762> a chebi:23367 ;
    sio:000008 [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "348.3"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "IEOLRPPTIGNUNP-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C14H20O10" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C14H20O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3" ] .

<https://doi.org/10.57992/nmrxiv.p69.s527.d2765#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/315762> ;
    dct:title "evaluated sample" .